N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline

C17H21NO — CID 138976033

IUPACN-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline
SMILESCNc1ccccc1[C@@H](OC(C)C)c1ccccc1
InChIInChI=1S/C17H21NO/c1-13(2)19-17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)18-3/h4-13,17-18H,1-3H3/t17-/m0/s1
InChIKeyLULOWTWPAOEWND-KRWDZBQOSA-N
MW255.36 g/mol
LogP4.24
Rot. Bonds5

About N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline

N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline (PubChem CID 138976033) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline.

Molecular Properties

Compound NameN-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline
PubChem CID138976033
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC NameN-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline
SMILESCNc1ccccc1[C@@H](OC(C)C)c1ccccc1
InChIInChI=1S/C17H21NO/c1-13(2)19-17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)18-3/h4-13,17-18H,1-3H3/t17-/m0/s1
InChIKeyLULOWTWPAOEWND-KRWDZBQOSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline?
The IUPAC name of N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline (CID 138976033) is N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline.
What is the SMILES notation for N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline?
The canonical SMILES for N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline is CNc1ccccc1[C@@H](OC(C)C)c1ccccc1.
What is the InChIKey of N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline?
The InChIKey is LULOWTWPAOEWND-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21NO/c1-13(2)19-17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)18-3/h4-13,17-18H,1-3H3/t17-/m0/s1.
What are the key properties of N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline?
N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline has a molecular weight of 255.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline is sourced from PubChem (CID 138976033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).